CID 1391084

292169-90-5

Structural Information

Molecular Formula

C₆H₇N₃O₄S

SMILES

C(CSC1=NNC(=O)NC1=O)C(=O)O

InChI

InChI=1S/C6H7N3O4S/c10-3(11)1-2-14-5-4(12)7-6(13)9-8-5/h1-2H2,(H,10,11)(H2,7,9,12,13)

InChIKey

LZTXBAHEHFBQPX-UHFFFAOYSA-N

Compound name

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 217.01573 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.02301	141.8
[M+Na]+	240.00495	151.3
[M-H]-	216.00845	138.1
[M+NH4]+	235.04955	154.7
[M+K]+	255.97889	146.3
[M+H-H2O]+	200.01299	135.1
[M+HCOO]-	262.01393	154.0
[M+CH3COO]-	276.02958	176.1
[M+Na-2H]-	237.99040	144.3
[M]+	217.01518	142.3
[M]-	217.01628	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe